[(2S)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID: 5316268
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C22H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXSFPRUSCMGQOM-NKWQVXJTSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(2S)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 353.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.89593363076923 |
| Inchi | InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15?,17?,18-,21?/m1/s1 |
| Smiles | C1CCC2C(C1)C=C[C@@H](C2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients